(2S)-1-(4-chlorophenyl)-2-phenyl-3-pyrrolidin-1-ium-1-ylpropan-1-one

C19H21ClNO+ — CID 6947664

IUPAC(2S)-1-(4-chlorophenyl)-2-phenyl-3-pyrrolidin-1-ium-1-ylpropan-1-one
SMILESO=C(c1ccc(Cl)cc1)[C@H](C[NH+]1CCCC1)c1ccccc1
InChIInChI=1S/C19H20ClNO/c20-17-10-8-16(9-11-17)19(22)18(14-21-12-4-5-13-21)15-6-2-1-3-7-15/h1-3,6-11,18H,4-5,12-14H2/p+1/t18-/m1/s1
InChIKeyHXKNLFRSCIHHAD-GOSISDBHSA-O
MW314.84 g/mol
LogP2.99
Rot. Bonds5

About (2S)-1-(4-chlorophenyl)-2-phenyl-3-pyrrolidin-1-ium-1-ylpropan-1-one

(2S)-1-(4-chlorophenyl)-2-phenyl-3-pyrrolidin-1-ium-1-ylpropan-1-one (PubChem CID 6947664) has the molecular formula C19H21ClNO+ and a molecular weight of 314.84 g/mol. Its IUPAC name is (2S)-1-(4-chlorophenyl)-2-phenyl-3-pyrrolidin-1-ium-1-ylpropan-1-one.

Molecular Properties

Compound Name(2S)-1-(4-chlorophenyl)-2-phenyl-3-pyrrolidin-1-ium-1-ylpropan-1-one
PubChem CID6947664
Molecular FormulaC19H21ClNO+
Molecular Weight314.84 g/mol
Exact Mass314.13
IUPAC Name(2S)-1-(4-chlorophenyl)-2-phenyl-3-pyrrolidin-1-ium-1-ylpropan-1-one
SMILESO=C(c1ccc(Cl)cc1)[C@H](C[NH+]1CCCC1)c1ccccc1
InChIInChI=1S/C19H20ClNO/c20-17-10-8-16(9-11-17)19(22)18(14-21-12-4-5-13-21)15-6-2-1-3-7-15/h1-3,6-11,18H,4-5,12-14H2/p+1/t18-/m1/s1
InChIKeyHXKNLFRSCIHHAD-GOSISDBHSA-O
XLogP2.99
TPSA21.51 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.84
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

3-(azepan-1-ium-1-yl)-1-(4-chlorophenyl)-2-phenylpropan-1-one
CID 5037308
(2R)-1-(4-ethoxyphenyl)-2-phenyl-3-pyrrolidin-1-ium-1-ylpropan-1-one
CID 6922135
1-(4-chlorophenyl)-3-hydroxy-2-phenylpropan-1-one
CID 122226240
(2S)-1-(4-fluorophenyl)-2-phenyl-3-piperazine-1,4-diium-1-ylpropan-1-one
CID 7033475
(2R)-1-(4-chlorophenyl)-2,4-diphenylbutane-1,4-dione
CID 135053959
1-(4-chlorophenyl)-3-nitro-2-phenylpropan-1-one
CID 101095215
3-chloro-2-(4-chlorophenyl)-1-phenylpropan-1-one
CID 70489362
(2R)-1-(4-chlorophenyl)-2-phenylpropan-1-one
CID 86308998
benzyl N-[(1S)-1-(4-chlorophenyl)-2-pyrrolidin-1-ium-1-ylethyl]-N-methylcarbamate
CID 7022437
4-chloro-N-[(1R)-2-morpholin-4-ium-4-yl-1-phenylethyl]benzamide
CID 9148310
(1R)-1-phenyl-2-piperidin-1-ium-1-ylethanol
CID 7354795
1-(3-fluoro-4-methoxyphenyl)-3-morpholin-4-ium-4-yl-2-phenylpropan-1-one chloride
CID 44667894

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(4-chlorophenyl)-2-phenyl-3-pyrrolidin-1-ium-1-ylpropan-1-one?
The IUPAC name of (2S)-1-(4-chlorophenyl)-2-phenyl-3-pyrrolidin-1-ium-1-ylpropan-1-one (CID 6947664) is (2S)-1-(4-chlorophenyl)-2-phenyl-3-pyrrolidin-1-ium-1-ylpropan-1-one.
What is the SMILES notation for (2S)-1-(4-chlorophenyl)-2-phenyl-3-pyrrolidin-1-ium-1-ylpropan-1-one?
The canonical SMILES for (2S)-1-(4-chlorophenyl)-2-phenyl-3-pyrrolidin-1-ium-1-ylpropan-1-one is O=C(c1ccc(Cl)cc1)[C@H](C[NH+]1CCCC1)c1ccccc1.
What is the InChIKey of (2S)-1-(4-chlorophenyl)-2-phenyl-3-pyrrolidin-1-ium-1-ylpropan-1-one?
The InChIKey is HXKNLFRSCIHHAD-GOSISDBHSA-O. The full InChI is InChI=1S/C19H20ClNO/c20-17-10-8-16(9-11-17)19(22)18(14-21-12-4-5-13-21)15-6-2-1-3-7-15/h1-3,6-11,18H,4-5,12-14H2/p+1/t18-/m1/s1.
What are the key properties of (2S)-1-(4-chlorophenyl)-2-phenyl-3-pyrrolidin-1-ium-1-ylpropan-1-one?
(2S)-1-(4-chlorophenyl)-2-phenyl-3-pyrrolidin-1-ium-1-ylpropan-1-one has a molecular weight of 314.84 g/mol, XLogP of 2.99, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(4-chlorophenyl)-2-phenyl-3-pyrrolidin-1-ium-1-ylpropan-1-one is sourced from PubChem (CID 6947664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).